3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

C21H12N2O4S — CID 1492413

IUPAC3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)c1
InChIInChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-6-1-2-7-16(15)23(19)21)11-14-8-9-17(27-14)12-4-3-5-13(10-12)20(25)26/h1-11H,(H,25,26)
InChIKeyIHXPBZYKWITPFM-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.42
Rot. Bonds3

About 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1492413) has the molecular formula C21H12N2O4S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1492413
Molecular FormulaC21H12N2O4S
Molecular Weight388.40 g/mol
Exact Mass388.05
IUPAC Name3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)c1
InChIInChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-6-1-2-7-16(15)23(19)21)11-14-8-9-17(27-14)12-4-3-5-13(10-12)20(25)26/h1-11H,(H,25,26)
InChIKeyIHXPBZYKWITPFM-UHFFFAOYSA-N
XLogP3.42
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 1492413) is 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)c1.
What is the InChIKey of 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is IHXPBZYKWITPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-6-1-2-7-16(15)23(19)21)11-14-8-9-17(27-14)12-4-3-5-13(10-12)20(25)26/h1-11H,(H,25,26).
What are the key properties of 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1492413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).